methyl 4-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]benzoate

C21H20N2O2S — CID 18267471

IUPACmethyl 4-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2ncc(-c3ccccc3)n2C2CC2)cc1
InChIInChI=1S/C21H20N2O2S/c1-25-20(24)17-9-7-15(8-10-17)14-26-21-22-13-19(23(21)18-11-12-18)16-5-3-2-4-6-16/h2-10,13,18H,11-12,14H2,1H3
InChIKeyOITRIIQACDQDSA-UHFFFAOYSA-N
MW364.47 g/mol
LogP4.96
Rot. Bonds6

About methyl 4-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]benzoate

methyl 4-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]benzoate (PubChem CID 18267471) has the molecular formula C21H20N2O2S and a molecular weight of 364.47 g/mol. Its IUPAC name is methyl 4-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]benzoate
PubChem CID18267471
Molecular FormulaC21H20N2O2S
Molecular Weight364.47 g/mol
Exact Mass364.12
IUPAC Namemethyl 4-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2ncc(-c3ccccc3)n2C2CC2)cc1
InChIInChI=1S/C21H20N2O2S/c1-25-20(24)17-9-7-15(8-10-17)14-26-21-22-13-19(23(21)18-11-12-18)16-5-3-2-4-6-16/h2-10,13,18H,11-12,14H2,1H3
InChIKeyOITRIIQACDQDSA-UHFFFAOYSA-N
XLogP4.96
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]benzoate (CID 18267471) is methyl 4-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2ncc(-c3ccccc3)n2C2CC2)cc1.
What is the InChIKey of methyl 4-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]benzoate?
The InChIKey is OITRIIQACDQDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S/c1-25-20(24)17-9-7-15(8-10-17)14-26-21-22-13-19(23(21)18-11-12-18)16-5-3-2-4-6-16/h2-10,13,18H,11-12,14H2,1H3.
What are the key properties of methyl 4-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]benzoate?
methyl 4-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]benzoate has a molecular weight of 364.47 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 18267471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).